ChemFOnt: Showing chemical card for Ganglioside GT1b (d18:1/24:1(15Z)) (CFc000007552)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:53:55 UTC

Chemfont ID

CFc000007552

Molecule Identification

Common Name

Ganglioside GT1b (d18:1/24:1(15Z))

Definition

3301

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀₂H₁₇₆N₄O₄₇

Average Molecular Weight

2210.4874

Monoisotopic Molecular Weight

2209.150488886

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C102H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(124)106-60(61(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-140-94-82(131)81(130)86(70(52-112)143-94)146-96-84(133)92(153-102(99(138)139)46-64(121)75(105-58(6)117)90(151-102)80(129)69(51-111)148-100(97(134)135)44-62(119)73(103-56(4)115)88(149-100)76(125)65(122)47-107)87(71(53-113)144-96)147-93-59(43-55(3)114)85(78(127)67(49-109)141-93)145-95-83(132)91(79(128)68(50-110)142-95)152-101(98(136)137)45-63(120)74(104-57(5)116)89(150-101)77(126)66(123)48-108/h21-22,39,41,59-71,73-96,107-113,118-123,125-133H,7-20,23-38,40,42-54H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,124)(H,134,135)(H,136,137)(H,138,139)/t59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82-,83-,84-,85-,86-,87+,88?,89?,90?,91+,92-,93+,94-,95+,96+,100-,101+,102+/m1/s1

InChI Key

CPOIWIZYTKOAQA-COOPMRMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Androstane-skeleton
17-oxosteroid
Oxosteroid
Delta-5-steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:68834 )
Glucuronides (LMST05010045 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0011988)
Extracellular (HMDB: HMDB0011988)

Source

Exogenous

Exogenous (HMDB: HMDB0011988)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0011988)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.35	ALOGPS
logP	0.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	47	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	819.65 Å²	ChemAxon
Rotatable Bond Count	72	ChemAxon
Refractivity	527.1 m³·mol⁻¹	ChemAxon
Polarizability	235.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028657

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganglioside GT1b (d18:1/24:1(15Z)) (CFc000007552)

MOL for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

3D MOL for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

3D SDF for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

3D-SDF for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

PDB for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

3D PDB for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

SMILES for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

INCHI for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

Structure for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))

3D Structure for CFc000007552 (Ganglioside GT1b (d18:1/24:1(15Z)))